High Throughput Modelling of Molecular Crystals Out of Equilibrium (ht-MATTER)

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Molecular crystals (MCs) are found in many everyday products, from food to pharmaceuticals, hiding in plain sight characteristics that make them ideal materials for cutting-edge technological applications. Like construction bricks, MCs' building blocks can reversibly self-assemble into a plurality of structures, thus distinguishing the chemical properties of building blocks from the physical and mechanical material properties. These characteristics open up endless possibilities in material design, with applications in pharmaceutical manufacturing, separations, catalysis, and organic electronics. Tailoring the composition of the liquid phase in which MCs assemble holds the key to designing processes able to yield materials with desired properties. However, current approaches at MCs computational design are centred on predicting the thermodynamic stability of bulk phases. This paradigm had remained essentially unchanged since its inception more than two decades ago, leaving material and process design practices to empiricism. By neglecting the role of assembly kinetics, current computational crystal structure prediction methods cannot identify attainable MC structures and the ideal conditions (i.e. solvent, composition, temperature) to obtain them.With ht-MATTER, I will bridge this gap by developing an open, transparent and flexible molecular simulation platform that will deploy state-of-the advanced molecular simulation methods necessary to model the out-of-equilibrium processes that govern crystal precipitation from solution at the atomistic scale. ht-MATTER will catalyse a paradigm shift in computational materials design by providing the high-throughput framework necessary to identify: a) MC structures attainable at finite-temperature; b) kinetic bottlenecks associated with crystal nucleation and growth from solution; and c) their dependence on solvent choice and solute concentration.